• Issue

    International Journal of Quantum Chemistry: Volume 20, Issue 4

    fmi-fmii, 781-953
    October 1981
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Masthead

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Masthead

  • Pages: fmi-fmii
  • First Published: October 1981

Articles

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Explicitly correlated configuration interaction wave functions for the He atom using correlated Gaussians

R. A. Thuraisingham,  G. Bandarage, 
  • Pages: 781-783
  • First Published: October 1981
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Construction of hydration shells for the tautomeric forms of heterocycles based on electrostatic potentials

Hans-Jörg Hofmann,  Gustav Peinel,  Christine Krebs,  Cornelius Weiss, 
  • Pages: 785-792
  • First Published: October 1981
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Relationship of correlation energy and size

M. H. Ang,  K. Yates,  I. G. Csizmadia,  R. Daudel, 
  • Pages: 793-806
  • First Published: October 1981
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Estimation of dissociation energy of alkali diatomics using an extended Linderberg relation

V. Raina,  K. V. Sane,  R. P. Saxena,  P. K. Srivastava, 
  • Pages: 807-816
  • First Published: October 1981
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Electron correlation described by an extended geminal model

I. Røeggen, 
  • Pages: 817-833
  • First Published: October 1981
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Study of predissociation resonances by the complex coordinate method

Nimrod Moiseyev, 
  • Pages: 835-842
  • First Published: October 1981
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Ab initio molecular orbital calculation of fe-porphine with a double zeta basis set

Hiroshi Kashiwagi,  Shigeru Obara, 
  • Pages: 843-859
  • First Published: October 1981
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Spin-Free quantum chemistry. XXII. Multiconfiguration self-consistent field theory†

F. A. Matsen,  C. J. Nelin, 
  • Pages: 861-878
  • First Published: October 1981
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MSW–SCF–Xα studies of some silicon compounds. I. Iminosilicon (HNSi)

L. Scheire,  R. Rotthier,  P. Phariseau, 
  • Pages: 879-885
  • First Published: October 1981
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Limiting behavior of the ratio of 〈rurn:x-wiley:00207608:media:QUA560200411:tex2gif-stack-1〉 and 〈rurn:x-wiley:00207608:media:QUA560200411:tex2gif-stack-2〉 in the helium sequence

Kamal Bhattacharyya,  Sankar Prasad Bhattacharyya, 
  • Pages: 887-889
  • First Published: October 1981
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Positron band structures for beryllium

Joseph Oladipo Oriade, 
  • Pages: 891-896
  • First Published: October 1981
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Methods of composite molecular wave functions. I. Variational principle and multiconfiguration SCF theory

Osamu Matsuoka, 
  • Pages: 897-908
  • First Published: October 1981
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Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. III: INDO CHF calculations of orbital and dipolar contributions to spin–spin coupling constants involving protons†

J. C. Facelli,  R. H. Contreras, 
  • Pages: 909-919
  • First Published: October 1981
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Monte-Carlo simulation of water solvent with biomolecules: Serines with reaction-field correction

Silvano Romano, 
  • Pages: 921-926
  • First Published: October 1981
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Studies in Löwdin's partitioning technique in quantum theory. I. Invertibility of the operator K

R. G. Wilson,  C. S. Sharma, 
  • Pages: 927-932
  • First Published: October 1981
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Self-Consistent APW–k · p method. II. Application to NaCl

I. C. Da Cunha Lima,  A. Ferreira Da Silva,  N. J. Parada, 
  • Pages: 933-949
  • First Published: October 1981

Letter To The Editor

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Evaluation of angular integrals in rotational invariants

M. A. J. Michels, 
  • Pages: 951-952
  • First Published: October 1981

Erratum

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Simplification of an earlier MCSCF procedure for CI expansions involving orbital excitations

Nirad Gopal Mukerjee,  Pratip Ray, 
  • Page: 953
  • First Published: October 1981